Browsing Department of Physics and Astronomy (UMKC) by Thesis Department "Chemistry (UMKC)"
Now showing items 1-17 of 17
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Ab initio computational applications of electronic structure and spectroscopic Properties of bulk Crystalline materials
(2013)Boron-rich compounds and elemental boron have amazing chemical, physical and mechanical properties, but puzzling structures. The uncertain stoichiometric value of foreign elements in boron-rich compounds greatly influences ... -
Ab Initio Study of Amorphous Zeolitic Imidazolate Framework (A-ZIF) and Pyrophosphate crystals
(2020)Zeolitic imidazolate frameworks (ZIFs) are a rapidly emerging class of versatile porous material with many potential applications. Here, we report the construction of an amorphous ZIF (a-ZIF) model from a near-perfect ... -
Amorphous hydrogenated boron carbide for solid-state direct-conversion thermal neutron detection
(2021)Amorphous hydrogenated boron carbide (a-BC:H) is one of a very limited number of neutron-sensitive materials. It has been studied over the last three decades for solid-state thermal neutron detection due to its high ... -
The Bulk and Interfacial Electronic and Chemical Structure of Amorphous Hydrogenated Boron Carbide
(2013)The chemical and electronic structure, as related to the surface, interface and bulk of amorphous hydrogenated boron carbide (a-BxC:Hy), is of interest in neutron detection and microelectronics. This dissertation investigates ... -
Chemical and biochemical applications of vibrational spectroscopy
(2022)Vibrational spectroscopy is a technique that probes a molecule’s vibrational modes via infrared absorption and Raman scattering, and is often used as a tool for characterization and/or functional group determination. Because ... -
Deciphering of packing signal hypothesis in bacterophage RNA recognition by the MS2 capsid protein in virus assembly
(University of Missouri -- Kansas City, 2018)MS2 is a classical example of a single-stranded RNA virus for which the genomic RNA plays pivotal roles in the virus assembly process. Multiple dispersed RNA se quence/structure motifs, packaging signals (PSs) varying ... -
Effects of pressure and temperature on the yield strength of tantalum and rhenium
(2013)The effects of pressure and temperature on the yield strength of tantalum and the effects of pressure on the yield strength of rhenium were investigated using ruby fluorescence. A new Raman system with a motorized stage ... -
Electronic, Optical, Structural, and Elastic Properties of MAX Phases and (Cr2Hf)2Al3C3
(2014-09-30)The term “MAX phase” refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal- and ceramic-like properties that have made these ... -
First-Principles Calculation of Laser Crystal Multiplet Levels via Hybridized Density Functional Theory and Configuration Interaction within the OLCAO Method
(University of Missouri--Kansas City, 2017)Computation of highly-localized multiplet energy levels of transition metal dopants is essential to the design of materials such as laser host crystals. A purely first-principles density functional theory-configuration ... -
Growth of Semiconductor Thin Films by Pulsed Laser Deposition
(University of Missouri--Kansas City, 2016)Pulsed ultraviolet light from a XeF excimer laser was used to grow thin films of zinc oxide and tin dioxide on (111) p-type silicon wafers within a versatile high vacuum laser deposition system. This pulsed laser deposition ... -
Hydrolysis and aqueous corrosion of silicate and aluminosilicate glasses via ab initio molecular dynamics simulation
(2021)Hydrolysis and aqueous corrosion of glass is a complex and puzzling phenomenon. Although many endeavors have been made to investigate corrosion in glass, it is still an open question with many unanswered fundamental issues. ... -
Implementation of Solution and Solid Sate Nuclear Magnetic Resonance (NMR) Spectroscopic Techniques for Quantitative and Qualitative Analysis of Molecular Species
(University of Missouri -- Kansas City, 2019)In this dissertation, spectroscopy has been used to solve a variety of problems in different domains of science. Therefore, each chapter consists of different examples that have been addressed using different concepts ... -
In Pursuit of Extraordinarily Twisted Acenes
(2015-05-26)Longitudinally twisted acenes are a topologically interesting class of polycyclic aromatic hydrocarbons (PAHs), and it could be argued that they have quite beautiful chemical structures, too. X-ray crystal analysis of many ... -
Mathematical Analysis of Compressive/Tensile Molecular and Nuclear Structures
(2015-06-19)Mathematical analysis in chemistry is a fascinating and critical tool to explain experimental observations. In this dissertation, mathematical methods to present chemical bonding and other structures for many-particle ... -
Photoemission Spectroscopy Studies of New Topological Insulator Materials
(2015-08-04)As the size of a solid shrinks, the ratio of surface area to bulk volume grows and surface effects become more important. In a world where technologies advance with the shrinking size of electronic devices, one phase of ... -
Positron interactions with oriented polymers and with chiral quartz crystals
(University of Missouri--Kansas City, 2017)Positron annihilation in various materials has been applied to characterize microstructure for decades. In this work, PALS was used to study material nanostructure, with a focus on the size and density of free volume ... -
Pressure-induced phase transitions in select molybdates and tungstates
(2013)Mao-Bell and symmetric diamond anvil cells were used to study the effect of high-pressure on a series of tungstate and molybdate compounds. The experimental techniques of powder x-ray diffraction and Raman spectroscopy ...